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Publikationen im Jahr 2016

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Artikel

2016

Bakulin, Alexander V.; Spiridonova, T. I.; Kulkova, Svetlana E.; Hocker, Stephen; Schmauder, Siegfried: Hydrogen diffusion in doped and undoped alpha-Ti: An ab-initio investigation.
International Journal of Hydrogen Energy 41, S. 9108-9116 (2016).
Bauer, Gernot; Lange, Alexander; Gribova, Nadezhda; Holm, Christian; Groß, Joachim: Three-body effects in triplets of capped gold nanocrystals.
Molecular Physics (2016).
Hirschler, Manuel; Kunz, P.; Huber, M.; Hahn, F.; Nieken, Ulrich: Open boundary conditions for ISPH and their application to micro-flow.
Journal of Computational Physics (2016).
Hirschler, Manuel; Säckel, W.; Nieken, Ulrich: On Maxwell–Stefan diffusion in Smoothed Particle Hydrodynamics.
International Journal of Heat and Mass Transfer 103, S. 548-554 (2016).
[Noch nicht erschienen]
Hocker, Stephen; Hummel, Martin; Binkele, Peter; Lipp, Hansjörg; Schmauder, Siegfried: Molecular dynamics simulations of tensile tests of Ni- Cu- Mg- and Ti-alloyed aluminium nanopolycrystals.
Computational Materials Science 116, S. 32-43 (2016).
Kästner, Johannes; Roy, Subhendu: Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations.
Angewandte Chemie International Edition 55 (3), S. 1168–1172 (2016).
Kauker, Daniel; Falk, Martin; Reina, Guido; Ynnerman, Anders; Ertl, Thomas: VoxLink - Combining sparse volumetric data and geometry for efficient rendering.
Computational Visual Media (2016).
[Noch nicht erschienen]
Visualization of Molecular Structure: State of the Art Revisited
Kozlíková, Barbora; Krone, Michael; Falk, Martin; Lindow, Norbert; Baaden, Marc; Baum, Daniel; Viola, Ivan; Parulek, Julius; Hege, Hans-Christian: Visualization of Molecular Structure: State of the Art Revisited.
Computer Graphics Forum (2016).
Visual Analysis of Biomolecular Cavities: State of the Art
Krone, Michael; Kozlíková, Barbora; Lindow, Norbert; Baaden, Marc; Baum, Daniel; Parulek, Julius; Hege, Hans-Christian; Viola, Ivan: Visual Analysis of Biomolecular Cavities: State of the Art.
Computer Graphics Forum 35 (3), S. 527-551 (2016).
Kulschewski, Tobias; Pleiss, Jürgen: Binding of solvent molecules to a protein surface in binary mixtures follows a competitive Langmuir model.
Langmuir (32), S. 8960-8968 (2016).
An Evaluation of the Utility of Large High-Resolution Displays for Comparative Scientific Visualisation
Müller, Christoph; Krone, Michael; Scharnowski, Katrin; Reina, Guido; Ertl, Thomas: An Evaluation of the Utility of Large High-Resolution Displays for Comparative Scientific Visualisation.
International Journal of Software and Informatics 9 (3) (2016).
GPU-based Remote Visualization of Dynamic Molecular Data on the Web
Mwalongo, Finian; Krone, Michael; Becher, Michael; Reina, Guido; Ertl, Thomas: GPU-based Remote Visualization of Dynamic Molecular Data on the Web.
Graphical Models 88, S. 57-65 (2016).
State-of-the-Art Report in Web-based Visualization
Mwalongo, Finian; Krone, Michael; Reina, Guido; Ertl, Thomas: State-of-the-Art Report in Web-based Visualization.
Computer Graphics Forum 35 (3), S. 553-575 (2016).
Rempfer, Georg; Davies, Gary B.; Holm, Christian; de Graaf, Joost: Reducing spurious flow in simulations of electrokinetic phenomena.
J. Chem. Phys. 145 (44901) (2016).
Rempfer, Georg; Ehrhardt, Sascha; Holm, Christian; de Graaf, Joost: Nanoparticle Translocation through Conical Nanopores: A Finite Element Study of Electrokinetic Transport.
Macromolecular Theory and Simulations 25 (2016).
Rempfer, Georg; Ehrhardt, Sascha; Laohakunakorn, Nadanai; Davies, Gary B.; Keyser, Ulrich F.; Holm, Christian; de Graaf, Joost: Selective Trapping of DNA Using Glass Microcapillaries.
Langmuir 32 (33), S. 8525–8532 (2016).
Zeil, Catharina; Widmann, Michael; Fademrecht, Silvia; Vogel, Constantin; Pleiss, Jürgen: Microdiversity of TEM β-lactamases: a network analysis of sequence-function relationships and exploration of sequence space.
Antimicrob Agents Ch 2016 (60), S. 2709-2717 (2016).

Buch

2016

Interactive GPU-based Visualization of Large Dynamic Particle Data
Falk, Martin; Grottel, Sebastian; Krone, Michael; Reina, Guido: Interactive GPU-based Visualization of Large Dynamic Particle Data.
San Rafael, CA: Morgan & Claypool Publishers (2016)
Schmauder, Siegfried; Schäfer, I.: (Hrsg.): Multiscale Materials Modeling - Approaches to Full Multiscaling.
Berlin/Boston: Walter de Gruyter GmbH (2016)

Paper

2016

Fávaro de Oliveira, Felipe; Momenzadeh, S. Ali; Antonov, Denis; Scharpf, Jochen; Osterkamp, Christian; Naydenov, Boris; Jelezko, Fedor; Denisenko, Andrej; Wrachtrup, Jörg: Toward Optimized Surface δ-Profiles of Nitrogen-Vacancy Centers Activated by Helium Irradiation in Diamond.
In: Nano Lett. (2016).
MegaMol - for Fun and Profit
Grottel, Sebastian; Reina, Guido; Krone, Michael; Müller, Christoph; Ertl, Thomas: MegaMol - for Fun and Profit.
In: Workshop on Visualization in Practice (2016).
Towards Lattice-Boltzmann on Dynamically Adaptive Grids - Minimally-Invasive Grid Exchange in ESPResSo
Lahnert, Michael; Burstedde, Carsten; Holm, Christian; Mehl, Miriam; Rempfer, Georg; Weik, Florian: Towards Lattice-Boltzmann on Dynamically Adaptive Grids - Minimally-Invasive Grid Exchange in ESPResSo.
In: ECCOMAS Congress 2016, VII European Congress on Computational Methods in Applied Sciences and Engineering. 2016 (3), S. 1-25 (2016).
Sivaraman, Ganesh; Amorim, Rodrigo G.; Scheicher, Ralph H.; Fyta, Maria: Diamondoid-functionalized gold nanogaps as sensors for natural, mutated, and epigenetically modified DNA nucleotides.
In: Nanoscale (2016).

Tagungsband

2016

Hirschmann, Steffen; Glass, Colin; Pflüger, Dirk: Towards understanding optimal load balancing of heterogeneous short-range molecular dynamics.
Workshop on High Performance Computing and Big Data in Molecular Engineering 2016 (HBME) (2016)